Table 2. Data collection and refinement statistics.
| Data Collection | CapF + 3-isopropenyl-tropolone |
|---|---|
| Space Group | C 2 2 21 |
| Unit cell | |
| a, b, c (Å) | 78.58, 194.62, 158.36 |
| α, β, γ (°) | 90.0, 90.0, 90.0 |
| Resolution (Å) | 53–2.44 (2.57–2.44) |
| Wavelength | 1.000 |
| Observations | 256,846 (34,378) |
| Unique reflections | 42,336 (5,788) |
| Rmerge. (%)a | 12.9 (57.6) |
| Rp.i.m.. (%)b | 5.5 (24.9) |
| I/σ (I) | 8.8 (2.8) |
| Multiplicity | 6.1 (5.9) |
| Completeness (%) | 93.4 (89.0) |
| Refinement | |
| Resolution (Å) | 53–2.44 |
| Reflections work/free | 40,164/2,139 |
| Rwork/Rfree (%)c | 22.9/26.1 |
| No. protein chains | 2 |
| No. residues | 687 |
| No. protein atoms | 5,566 |
| No. Zn2+ ions | 2 |
| No. inhibitor molecules | 2 |
| No. waters molecules | 197 |
| Protein B-factor (Å2) | 31.8 |
| Zn2+ B-factor (Å2) | 36.1 |
| Inhibitor B-factor (Å2) | 37.3 |
| Water B-factor (Å2) | 21.9 |
| Ramachandran Plot | |
| Preferred Regions (%) | 92.8 |
| Allowed Regions (%) | 7.2 |
| Outliers (%) | 0 |
| RMSD Bond (Å) | 0.013 |
| RMSD Angle (°) | 1.6 |
| PDB identification code | 4YRD |
Statistical values given in parenthesis refer to the highest resolution bin. Values were taken from 5% of data not included in the refinement.
aRmerge = Σhkl Σi |(I(hkl)i − [I(hkl)]|/Σhkl Σi I(hkl).
bRp.i.m. = Σhkl (I/(nhkl − 1))1/2 Σi|I(hkl)i − [I(hkl)]|/Σhkl Σi I(hkl).
cRwork = Σhkl |F(hkl)o − [F(hkl)c]|/Σhkl F(hkl)o; Rfree was calculated as Rwork, where F(hkl)o values were taken from 5% of data not included in the refinement.